1-[13-Benzyl-7-carbamoylmethyl-10-isopropyl-16-(4-nitro-benzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaaza-cycloicosane-4-carbonyl]-pyrrolidine-2-carboxylic acid {5-amino-1-[1-carbamoyl-2-(4-hydroxy-phenyl)-ethylcarbamoyl]-pentyl}-amide

ID: ALA2372420

PubChem CID: 73347179

Max Phase: Preclinical

Molecular Formula: C53H70N12O13S2

Molecular Weight: 1147.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O

Standard InChI:  InChI=1S/C53H70N12O13S2/c1-30(2)45-52(75)61-40(28-43(55)67)49(72)62-41(53(76)64-23-8-12-42(64)51(74)58-36(11-6-7-22-54)47(70)59-37(46(56)69)25-33-15-19-35(66)20-16-33)29-80-79-24-21-44(68)57-38(27-32-13-17-34(18-14-32)65(77)78)48(71)60-39(50(73)63-45)26-31-9-4-3-5-10-31/h3-5,9-10,13-20,30,36-42,45,66H,6-8,11-12,21-29,54H2,1-2H3,(H2,55,67)(H2,56,69)(H,57,68)(H,58,74)(H,59,70)(H,60,71)(H,61,75)(H,62,72)(H,63,73)/t36-,37+,38-,39-,40-,41-,42-,45-/m0/s1

Standard InChI Key:  LMPRIVBNRCUGFQ-VSANGWNWSA-N

Molfile:  

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M  CHG  2   8   1  31  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2372420

   deamino-Cys(1)-Phe(4-NO2)-Phe-Val-Asn-Cys(1)-Pro-Lys-D-Tyr-NH2

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1147.35

Molecular Weight (Monoisotopic): 1146.4627

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Barbeau D, Guay S, Neugebauer W, Escher E..  (1992)  Preparation and biological activities of potential vasopressin photoaffinity labels.,  35  (1): [PMID:1732523] [10.1021/jm00079a020]

Source

Source(1):

• Scientific Literature